(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone

C12H16BrNO2S — CID 115276716

IUPAC(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)s2)CC1O
InChIInChI=1S/C12H16BrNO2S/c1-12(2)5-6-14(7-9(12)15)11(16)8-3-4-10(13)17-8/h3-4,9,15H,5-7H2,1-2H3
InChIKeyDCEYGDPOSNSRSU-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.74
Rot. Bonds1

About (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone

(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 115276716) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone
PubChem CID115276716
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)s2)CC1O
InChIInChI=1S/C12H16BrNO2S/c1-12(2)5-6-14(7-9(12)15)11(16)8-3-4-10(13)17-8/h3-4,9,15H,5-7H2,1-2H3
InChIKeyDCEYGDPOSNSRSU-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone (CID 115276716) is (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2ccc(Br)s2)CC1O.
What is the InChIKey of (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is DCEYGDPOSNSRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2)5-6-14(7-9(12)15)11(16)8-3-4-10(13)17-8/h3-4,9,15H,5-7H2,1-2H3.
What are the key properties of (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone?
(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 318.24 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 115276716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).